Release 0.3 #79
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Release 0.3 #79
+8,764
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Fix tests for moved CVs in OPS 1.5
I think I'll merge the first draft of the wizard, then finish the YAML parsing, then come back to the this. The correct way to manage this is to make the Wizard wrap around the YAML parser as much as possible -- just reuse the InstanceBuilders from that. The we can finish the pluggable version of the wizard.
…li into new_plugins
Fix CI problems
Update badge; copyright in LICENSE
Add help to compile; make it visible in CLI help
SPEC0/NEP29: Add Python 3.12, drop Python 3.9
Silence annoying pymbar warnings
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## stable #79 +/- ##
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Coverage 100.00% 100.00%
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Files 13 110 +97
Lines 599 5422 +4823
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+ Hits 599 5422 +4823 ☔ View full report in Codecov by Sentry. |
…li into release-0.3
this was not needed
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This will cut a new release of the OpenPathSampling CLI. Only changes from 315128c down are unique to this PR: the rest is already merged into This is ready for review and comment. Without review, I will merge this after at least 24 hours, no sooner than Wed 12 Jun 04:00 GMT (Tue 11 Jun 23:00 my local). |
Co-authored-by: Sander Roet <[email protected]>
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This is a long overdue release for the OPS CLI. This brings in some major user-friendly experiences (the
compilecommand, as well as one that isn't official, but youwizard-types out there should be able to figure it out).This also includes important updates for modern versions of OpenMM and OpenPathSampling.
API Break: The plugin infrastructure for the OPS CLI has changed. See #48 for details.
Enhancements
compiledocs (#67)compilecommand (#64)OrderedSet(#60)!quitcommand should give option to save (#63)compilecommand: Simulation setup with YAML or JSON (#43)Bugs fixed
Miscellaneous improvements
paths_cli.wizard(#66)paths_cli.compiling(#59)plugins/directory (#61)